USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 438 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 38 CYS SG : rot 177:sc= -2.25! USER MOD Set 1.2: A 41 CYS SG : rot -126:sc= -7.78! USER MOD Set 1.3: A 59 CYS SG : rot 180:sc= -7! USER MOD Set 1.4: A 61 HIS : no HD1:sc= -1.74! C(o=-19!,f=-20!) USER MOD Set 2.1: A 26 SER OG : rot 180:sc= 0.536 USER MOD Set 2.2: A 27 ASN :FLIP amide:sc= 0.75 F(o=0.12,f=1.3) USER MOD Set 3.1: A 10 CYS SG : rot 177:sc= -2.75 USER MOD Set 3.2: A 13 CYS SG : rot -129:sc= -4.16! USER MOD Set 3.3: A 32 HIS : no HD1:sc= -3.98! C(o=-15!,f=-20!) USER MOD Set 3.4: A 35 CYS SG : rot 156:sc= -4.46! USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 153:sc= 1.76 (180deg=0.516) USER MOD Single : A 22 LYS NZ :NH3+ -150:sc= -1.79 (180deg=-3.11) USER MOD Single : A 25 ASN : amide:sc= -3.06! C(o=-3.1!,f=-7.7!) USER MOD Single : A 31 TYR OH : rot 17:sc= -1.5! USER MOD Single : A 34 GLN : amide:sc= -1.81 K(o=-1.8,f=-4.7!) USER MOD Single : A 40 GLN : amide:sc= 0.848 K(o=0.85,f=-0.6) USER MOD Single : A 43 GLN : amide:sc= 1.2 K(o=1.2,f=-0.13) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 173:sc= -0.0154 (180deg=-0.102) USER MOD Single : A 58 TYR OH : rot 30:sc= 0.481 USER MOD Single : A 64 GLN : amide:sc= -0.263 X(o=-0.26,f=-0.68) USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 92 N ALA A 8 2.834 -14.123 -7.221 1.00 0.00 N ATOM 93 CA ALA A 8 3.011 -12.640 -7.264 1.00 0.00 C ATOM 94 C ALA A 8 1.800 -11.991 -7.946 1.00 0.00 C ATOM 95 O ALA A 8 1.530 -12.219 -9.110 1.00 0.00 O ATOM 96 CB ALA A 8 4.289 -12.288 -8.037 1.00 0.00 C ATOM 0 HA ALA A 8 3.094 -12.263 -6.245 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.411 -11.205 -8.064 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.149 -12.738 -7.542 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.215 -12.670 -9.055 1.00 0.00 H new ATOM 102 N THR A 9 1.073 -11.177 -7.225 1.00 0.00 N ATOM 103 CA THR A 9 -0.119 -10.503 -7.820 1.00 0.00 C ATOM 104 C THR A 9 -0.018 -8.993 -7.586 1.00 0.00 C ATOM 105 O THR A 9 0.699 -8.537 -6.714 1.00 0.00 O ATOM 106 CB THR A 9 -1.396 -11.041 -7.165 1.00 0.00 C ATOM 107 OG1 THR A 9 -1.453 -10.611 -5.811 1.00 0.00 O ATOM 108 CG2 THR A 9 -1.400 -12.570 -7.215 1.00 0.00 C ATOM 0 H THR A 9 1.254 -10.950 -6.247 1.00 0.00 H new ATOM 0 HA THR A 9 -0.153 -10.704 -8.891 1.00 0.00 H new ATOM 0 HB THR A 9 -2.263 -10.661 -7.705 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.270 -10.954 -5.393 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.310 -12.947 -6.748 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.361 -12.900 -8.253 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.532 -12.954 -6.680 1.00 0.00 H new ATOM 116 N CYS A 10 -0.722 -8.215 -8.366 1.00 0.00 N ATOM 117 CA CYS A 10 -0.666 -6.727 -8.210 1.00 0.00 C ATOM 118 C CYS A 10 -1.119 -6.321 -6.805 1.00 0.00 C ATOM 119 O CYS A 10 -1.852 -7.024 -6.141 1.00 0.00 O ATOM 120 CB CYS A 10 -1.558 -6.076 -9.265 1.00 0.00 C ATOM 121 SG CYS A 10 -1.260 -4.293 -9.315 1.00 0.00 S ATOM 0 H CYS A 10 -1.337 -8.546 -9.109 1.00 0.00 H new ATOM 0 HA CYS A 10 0.361 -6.388 -8.347 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.357 -6.514 -10.243 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.606 -6.271 -9.037 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.976 -3.760 -10.260 1.00 0.00 H new ATOM 126 N GLU A 11 -0.656 -5.193 -6.349 1.00 0.00 N ATOM 127 CA GLU A 11 -1.011 -4.719 -4.983 1.00 0.00 C ATOM 128 C GLU A 11 -2.448 -4.180 -4.947 1.00 0.00 C ATOM 129 O GLU A 11 -3.170 -4.397 -3.993 1.00 0.00 O ATOM 130 CB GLU A 11 -0.028 -3.608 -4.601 1.00 0.00 C ATOM 131 CG GLU A 11 -0.541 -2.828 -3.383 1.00 0.00 C ATOM 132 CD GLU A 11 -0.541 -3.736 -2.151 1.00 0.00 C ATOM 133 OE1 GLU A 11 0.535 -4.105 -1.711 1.00 0.00 O ATOM 134 OE2 GLU A 11 -1.618 -4.049 -1.669 1.00 0.00 O ATOM 0 H GLU A 11 -0.039 -4.571 -6.871 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.950 -5.548 -4.278 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.948 -4.039 -4.379 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.108 -2.930 -5.443 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.090 -1.957 -3.205 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.548 -2.458 -3.574 1.00 0.00 H new ATOM 141 N ARG A 12 -2.864 -3.464 -5.959 1.00 0.00 N ATOM 142 CA ARG A 12 -4.248 -2.898 -5.950 1.00 0.00 C ATOM 143 C ARG A 12 -5.211 -3.780 -6.752 1.00 0.00 C ATOM 144 O ARG A 12 -6.368 -3.913 -6.401 1.00 0.00 O ATOM 145 CB ARG A 12 -4.234 -1.482 -6.545 1.00 0.00 C ATOM 146 CG ARG A 12 -3.562 -1.475 -7.927 1.00 0.00 C ATOM 147 CD ARG A 12 -2.041 -1.269 -7.802 1.00 0.00 C ATOM 148 NE ARG A 12 -1.704 -0.511 -6.560 1.00 0.00 N ATOM 149 CZ ARG A 12 -0.495 -0.555 -6.074 1.00 0.00 C ATOM 150 NH1 ARG A 12 0.424 -1.263 -6.666 1.00 0.00 N ATOM 151 NH2 ARG A 12 -0.205 0.111 -4.992 1.00 0.00 N ATOM 0 H ARG A 12 -2.310 -3.247 -6.787 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.593 -2.862 -4.917 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.255 -1.109 -6.630 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.703 -0.807 -5.874 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.764 -2.416 -8.438 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.991 -0.682 -8.539 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.539 -2.237 -7.789 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.671 -0.729 -8.674 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.421 0.042 -6.091 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.199 -1.785 -7.513 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.369 -1.295 -6.283 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.923 0.666 -4.527 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.740 0.078 -4.611 1.00 0.00 H new ATOM 165 N CYS A 13 -4.759 -4.368 -7.826 1.00 0.00 N ATOM 166 CA CYS A 13 -5.670 -5.220 -8.647 1.00 0.00 C ATOM 167 C CYS A 13 -5.449 -6.702 -8.328 1.00 0.00 C ATOM 168 O CYS A 13 -6.273 -7.538 -8.644 1.00 0.00 O ATOM 169 CB CYS A 13 -5.399 -4.960 -10.131 1.00 0.00 C ATOM 170 SG CYS A 13 -4.277 -6.223 -10.776 1.00 0.00 S ATOM 0 H CYS A 13 -3.802 -4.297 -8.171 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.704 -4.968 -8.412 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.335 -4.972 -10.689 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.962 -3.970 -10.263 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.291 -5.650 -11.399 1.00 0.00 H new ATOM 175 N LYS A 14 -4.344 -7.037 -7.705 1.00 0.00 N ATOM 176 CA LYS A 14 -4.071 -8.467 -7.365 1.00 0.00 C ATOM 177 C LYS A 14 -4.116 -9.313 -8.639 1.00 0.00 C ATOM 178 O LYS A 14 -4.647 -10.408 -8.653 1.00 0.00 O ATOM 179 CB LYS A 14 -5.116 -8.973 -6.359 1.00 0.00 C ATOM 180 CG LYS A 14 -4.889 -8.308 -4.997 1.00 0.00 C ATOM 181 CD LYS A 14 -5.343 -6.845 -5.051 1.00 0.00 C ATOM 182 CE LYS A 14 -5.633 -6.342 -3.635 1.00 0.00 C ATOM 183 NZ LYS A 14 -5.780 -4.859 -3.658 1.00 0.00 N ATOM 0 H LYS A 14 -3.619 -6.379 -7.417 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.081 -8.549 -6.916 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.120 -8.750 -6.720 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.046 -10.056 -6.261 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.443 -8.842 -4.225 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.834 -8.361 -4.727 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.570 -6.231 -5.514 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.236 -6.754 -5.670 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.544 -6.803 -3.253 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.824 -6.628 -2.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.396 -4.559 -2.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.845 -4.416 -3.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.202 -4.566 -4.562 1.00 0.00 H new ATOM 197 N GLY A 15 -3.547 -8.818 -9.705 1.00 0.00 N ATOM 198 CA GLY A 15 -3.540 -9.591 -10.978 1.00 0.00 C ATOM 199 C GLY A 15 -2.262 -10.423 -11.037 1.00 0.00 C ATOM 200 O GLY A 15 -1.167 -9.894 -10.991 1.00 0.00 O ATOM 0 H GLY A 15 -3.086 -7.909 -9.748 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.415 -10.238 -11.032 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.591 -8.915 -11.831 1.00 0.00 H new ATOM 204 N GLY A 16 -2.391 -11.720 -11.127 1.00 0.00 N ATOM 205 CA GLY A 16 -1.183 -12.594 -11.179 1.00 0.00 C ATOM 206 C GLY A 16 -0.306 -12.191 -12.365 1.00 0.00 C ATOM 207 O GLY A 16 -0.584 -12.531 -13.499 1.00 0.00 O ATOM 0 H GLY A 16 -3.283 -12.213 -11.167 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.619 -12.506 -10.251 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.481 -13.638 -11.273 1.00 0.00 H new ATOM 211 N PHE A 17 0.754 -11.470 -12.105 1.00 0.00 N ATOM 212 CA PHE A 17 1.663 -11.039 -13.209 1.00 0.00 C ATOM 213 C PHE A 17 3.018 -11.740 -13.062 1.00 0.00 C ATOM 214 O PHE A 17 3.183 -12.625 -12.245 1.00 0.00 O ATOM 215 CB PHE A 17 1.853 -9.510 -13.179 1.00 0.00 C ATOM 216 CG PHE A 17 1.958 -8.982 -11.756 1.00 0.00 C ATOM 217 CD1 PHE A 17 2.428 -9.800 -10.717 1.00 0.00 C ATOM 218 CD2 PHE A 17 1.597 -7.653 -11.481 1.00 0.00 C ATOM 219 CE1 PHE A 17 2.531 -9.292 -9.420 1.00 0.00 C ATOM 220 CE2 PHE A 17 1.705 -7.151 -10.185 1.00 0.00 C ATOM 221 CZ PHE A 17 2.172 -7.971 -9.156 1.00 0.00 C ATOM 0 H PHE A 17 1.030 -11.160 -11.173 1.00 0.00 H new ATOM 0 HA PHE A 17 1.217 -11.314 -14.165 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.754 -9.245 -13.733 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.015 -9.030 -13.684 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.710 -10.822 -10.920 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.235 -7.018 -12.276 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.889 -9.923 -8.620 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.428 -6.128 -9.977 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.255 -7.581 -8.152 1.00 0.00 H new ATOM 231 N ALA A 18 3.987 -11.355 -13.853 1.00 0.00 N ATOM 232 CA ALA A 18 5.330 -12.002 -13.764 1.00 0.00 C ATOM 233 C ALA A 18 6.318 -11.307 -14.718 1.00 0.00 C ATOM 234 O ALA A 18 7.361 -10.857 -14.286 1.00 0.00 O ATOM 235 CB ALA A 18 5.217 -13.488 -14.124 1.00 0.00 C ATOM 0 H ALA A 18 3.906 -10.621 -14.556 1.00 0.00 H new ATOM 0 HA ALA A 18 5.700 -11.908 -12.743 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.200 -13.954 -14.057 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.534 -13.979 -13.431 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.836 -13.588 -15.140 1.00 0.00 H new ATOM 241 N PRO A 19 5.971 -11.240 -15.990 1.00 0.00 N ATOM 242 CA PRO A 19 6.840 -10.602 -16.999 1.00 0.00 C ATOM 243 C PRO A 19 7.106 -9.139 -16.628 1.00 0.00 C ATOM 244 O PRO A 19 6.275 -8.481 -16.036 1.00 0.00 O ATOM 245 CB PRO A 19 6.055 -10.695 -18.316 1.00 0.00 C ATOM 246 CG PRO A 19 4.731 -11.448 -18.022 1.00 0.00 C ATOM 247 CD PRO A 19 4.706 -11.785 -16.523 1.00 0.00 C ATOM 0 HA PRO A 19 7.813 -11.088 -17.070 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.850 -9.700 -18.710 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.636 -11.224 -19.072 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.873 -10.831 -18.289 1.00 0.00 H new ATOM 0 HG3 PRO A 19 4.668 -12.358 -18.619 1.00 0.00 H new ATOM 0 HD2 PRO A 19 3.844 -11.335 -16.031 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.640 -12.861 -16.361 1.00 0.00 H new ATOM 255 N ALA A 20 8.262 -8.632 -16.972 1.00 0.00 N ATOM 256 CA ALA A 20 8.598 -7.214 -16.641 1.00 0.00 C ATOM 257 C ALA A 20 7.551 -6.270 -17.245 1.00 0.00 C ATOM 258 O ALA A 20 7.440 -5.124 -16.856 1.00 0.00 O ATOM 259 CB ALA A 20 9.978 -6.874 -17.209 1.00 0.00 C ATOM 0 H ALA A 20 8.991 -9.142 -17.470 1.00 0.00 H new ATOM 0 HA ALA A 20 8.604 -7.092 -15.558 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.226 -5.840 -16.969 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.725 -7.537 -16.772 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.968 -7.003 -18.291 1.00 0.00 H new ATOM 265 N GLU A 21 6.779 -6.746 -18.187 1.00 0.00 N ATOM 266 CA GLU A 21 5.737 -5.882 -18.810 1.00 0.00 C ATOM 267 C GLU A 21 4.525 -5.823 -17.883 1.00 0.00 C ATOM 268 O GLU A 21 3.914 -4.789 -17.708 1.00 0.00 O ATOM 269 CB GLU A 21 5.325 -6.473 -20.162 1.00 0.00 C ATOM 270 CG GLU A 21 4.609 -5.407 -20.997 1.00 0.00 C ATOM 271 CD GLU A 21 5.643 -4.480 -21.643 1.00 0.00 C ATOM 272 OE1 GLU A 21 6.126 -4.816 -22.712 1.00 0.00 O ATOM 273 OE2 GLU A 21 5.938 -3.452 -21.055 1.00 0.00 O ATOM 0 H GLU A 21 6.827 -7.698 -18.551 1.00 0.00 H new ATOM 0 HA GLU A 21 6.131 -4.877 -18.965 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.205 -6.835 -20.694 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.669 -7.330 -20.010 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.000 -5.882 -21.767 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.933 -4.830 -20.366 1.00 0.00 H new ATOM 280 N LYS A 22 4.177 -6.932 -17.284 1.00 0.00 N ATOM 281 CA LYS A 22 3.010 -6.952 -16.360 1.00 0.00 C ATOM 282 C LYS A 22 3.491 -6.665 -14.937 1.00 0.00 C ATOM 283 O LYS A 22 2.828 -5.994 -14.169 1.00 0.00 O ATOM 284 CB LYS A 22 2.339 -8.329 -16.407 1.00 0.00 C ATOM 285 CG LYS A 22 1.872 -8.629 -17.838 1.00 0.00 C ATOM 286 CD LYS A 22 0.630 -7.791 -18.165 1.00 0.00 C ATOM 287 CE LYS A 22 0.812 -7.107 -19.524 1.00 0.00 C ATOM 288 NZ LYS A 22 1.950 -6.147 -19.450 1.00 0.00 N ATOM 0 H LYS A 22 4.654 -7.826 -17.397 1.00 0.00 H new ATOM 0 HA LYS A 22 2.290 -6.192 -16.664 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.038 -9.096 -16.074 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.490 -8.354 -15.724 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.670 -8.404 -18.546 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.644 -9.690 -17.941 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.255 -8.427 -18.183 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.470 -7.043 -17.389 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.001 -7.853 -20.296 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.102 -6.583 -19.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.784 -5.360 -20.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.029 -5.777 -18.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.832 -6.634 -19.708 1.00 0.00 H new ATOM 302 N ILE A 23 4.646 -7.165 -14.585 1.00 0.00 N ATOM 303 CA ILE A 23 5.187 -6.925 -13.218 1.00 0.00 C ATOM 304 C ILE A 23 5.938 -5.589 -13.209 1.00 0.00 C ATOM 305 O ILE A 23 6.881 -5.391 -13.952 1.00 0.00 O ATOM 306 CB ILE A 23 6.134 -8.082 -12.835 1.00 0.00 C ATOM 307 CG1 ILE A 23 5.466 -8.961 -11.769 1.00 0.00 C ATOM 308 CG2 ILE A 23 7.466 -7.549 -12.288 1.00 0.00 C ATOM 309 CD1 ILE A 23 5.294 -8.170 -10.466 1.00 0.00 C ATOM 0 H ILE A 23 5.240 -7.732 -15.190 1.00 0.00 H new ATOM 0 HA ILE A 23 4.376 -6.882 -12.491 1.00 0.00 H new ATOM 0 HB ILE A 23 6.337 -8.667 -13.732 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.495 -9.304 -12.126 1.00 0.00 H new ATOM 0 HG13 ILE A 23 6.071 -9.849 -11.587 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.113 -8.386 -12.026 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.953 -6.938 -13.048 1.00 0.00 H new ATOM 0 HG23 ILE A 23 7.279 -6.944 -11.401 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.819 -8.803 -9.716 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.271 -7.849 -10.104 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.670 -7.296 -10.651 1.00 0.00 H new ATOM 321 N VAL A 24 5.524 -4.674 -12.373 1.00 0.00 N ATOM 322 CA VAL A 24 6.211 -3.353 -12.304 1.00 0.00 C ATOM 323 C VAL A 24 6.467 -3.013 -10.837 1.00 0.00 C ATOM 324 O VAL A 24 5.852 -2.128 -10.282 1.00 0.00 O ATOM 325 CB VAL A 24 5.326 -2.266 -12.933 1.00 0.00 C ATOM 326 CG1 VAL A 24 6.189 -1.061 -13.316 1.00 0.00 C ATOM 327 CG2 VAL A 24 4.638 -2.816 -14.188 1.00 0.00 C ATOM 0 H VAL A 24 4.737 -4.786 -11.734 1.00 0.00 H new ATOM 0 HA VAL A 24 7.153 -3.401 -12.851 1.00 0.00 H new ATOM 0 HB VAL A 24 4.569 -1.960 -12.211 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.560 -0.290 -13.762 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.674 -0.663 -12.425 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.948 -1.371 -14.034 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.012 -2.040 -14.629 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.393 -3.127 -14.910 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.019 -3.672 -13.918 1.00 0.00 H new ATOM 337 N ASN A 25 7.372 -3.708 -10.203 1.00 0.00 N ATOM 338 CA ASN A 25 7.665 -3.418 -8.772 1.00 0.00 C ATOM 339 C ASN A 25 8.580 -2.204 -8.694 1.00 0.00 C ATOM 340 O ASN A 25 9.557 -2.102 -9.411 1.00 0.00 O ATOM 341 CB ASN A 25 8.344 -4.625 -8.117 1.00 0.00 C ATOM 342 CG ASN A 25 8.974 -4.205 -6.781 1.00 0.00 C ATOM 343 OD1 ASN A 25 8.493 -4.569 -5.728 1.00 0.00 O ATOM 344 ND2 ASN A 25 10.040 -3.452 -6.781 1.00 0.00 N ATOM 0 H ASN A 25 7.920 -4.463 -10.614 1.00 0.00 H new ATOM 0 HA ASN A 25 6.734 -3.215 -8.243 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.615 -5.419 -7.952 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.110 -5.027 -8.780 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.466 -3.171 -5.898 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.447 -3.144 -7.664 1.00 0.00 H new ATOM 351 N SER A 26 8.267 -1.284 -7.833 1.00 0.00 N ATOM 352 CA SER A 26 9.108 -0.069 -7.703 1.00 0.00 C ATOM 353 C SER A 26 8.812 0.594 -6.357 1.00 0.00 C ATOM 354 O SER A 26 7.780 0.356 -5.760 1.00 0.00 O ATOM 355 CB SER A 26 8.780 0.878 -8.863 1.00 0.00 C ATOM 356 OG SER A 26 8.786 2.225 -8.408 1.00 0.00 O ATOM 0 H SER A 26 7.460 -1.321 -7.210 1.00 0.00 H new ATOM 0 HA SER A 26 10.168 -0.321 -7.742 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.510 0.753 -9.663 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.804 0.631 -9.280 1.00 0.00 H new ATOM 0 HG SER A 26 8.576 2.824 -9.155 1.00 0.00 H new ATOM 362 N ASN A 27 9.715 1.412 -5.875 1.00 0.00 N ATOM 363 CA ASN A 27 9.508 2.094 -4.561 1.00 0.00 C ATOM 364 C ASN A 27 9.421 1.051 -3.441 1.00 0.00 C ATOM 365 O ASN A 27 10.348 0.874 -2.675 1.00 0.00 O ATOM 366 CB ASN A 27 8.223 2.929 -4.596 1.00 0.00 C ATOM 367 CG ASN A 27 8.456 4.197 -5.421 1.00 0.00 C ATOM 368 OD1 ASN A 27 8.744 5.312 -4.811 1.00 0.00 O flip ATOM 369 ND2 ASN A 27 8.374 4.172 -6.632 1.00 0.00 N flip ATOM 0 H ASN A 27 10.594 1.638 -6.340 1.00 0.00 H new ATOM 0 HA ASN A 27 10.353 2.755 -4.370 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.410 2.346 -5.029 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.921 3.193 -3.582 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.149 3.300 -7.110 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.531 5.023 -7.171 1.00 0.00 H new ATOM 376 N GLY A 28 8.317 0.362 -3.339 1.00 0.00 N ATOM 377 CA GLY A 28 8.169 -0.670 -2.269 1.00 0.00 C ATOM 378 C GLY A 28 6.837 -1.411 -2.430 1.00 0.00 C ATOM 379 O GLY A 28 6.212 -1.792 -1.460 1.00 0.00 O ATOM 0 H GLY A 28 7.508 0.468 -3.951 1.00 0.00 H new ATOM 0 HA2 GLY A 28 8.996 -1.378 -2.320 1.00 0.00 H new ATOM 0 HA3 GLY A 28 8.214 -0.197 -1.288 1.00 0.00 H new ATOM 383 N GLU A 29 6.399 -1.618 -3.646 1.00 0.00 N ATOM 384 CA GLU A 29 5.108 -2.335 -3.873 1.00 0.00 C ATOM 385 C GLU A 29 5.088 -2.928 -5.287 1.00 0.00 C ATOM 386 O GLU A 29 6.020 -2.763 -6.051 1.00 0.00 O ATOM 387 CB GLU A 29 3.946 -1.350 -3.714 1.00 0.00 C ATOM 388 CG GLU A 29 3.140 -1.698 -2.463 1.00 0.00 C ATOM 389 CD GLU A 29 2.273 -0.500 -2.059 1.00 0.00 C ATOM 390 OE1 GLU A 29 1.632 0.067 -2.930 1.00 0.00 O ATOM 391 OE2 GLU A 29 2.266 -0.169 -0.885 1.00 0.00 O ATOM 0 H GLU A 29 6.882 -1.320 -4.494 1.00 0.00 H new ATOM 0 HA GLU A 29 5.007 -3.140 -3.145 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.328 -0.332 -3.640 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.303 -1.386 -4.594 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.511 -2.567 -2.654 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.812 -1.964 -1.648 1.00 0.00 H new ATOM 398 N LEU A 30 4.028 -3.616 -5.637 1.00 0.00 N ATOM 399 CA LEU A 30 3.929 -4.225 -6.997 1.00 0.00 C ATOM 400 C LEU A 30 2.751 -3.595 -7.738 1.00 0.00 C ATOM 401 O LEU A 30 1.646 -3.552 -7.233 1.00 0.00 O ATOM 402 CB LEU A 30 3.679 -5.729 -6.861 1.00 0.00 C ATOM 403 CG LEU A 30 4.998 -6.499 -6.971 1.00 0.00 C ATOM 404 CD1 LEU A 30 5.949 -6.059 -5.857 1.00 0.00 C ATOM 405 CD2 LEU A 30 4.727 -8.001 -6.837 1.00 0.00 C ATOM 0 H LEU A 30 3.223 -3.782 -5.033 1.00 0.00 H new ATOM 0 HA LEU A 30 4.855 -4.052 -7.546 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.205 -5.941 -5.902 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.990 -6.062 -7.637 1.00 0.00 H new ATOM 0 HG LEU A 30 5.452 -6.292 -7.940 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.886 -6.610 -5.940 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.147 -4.991 -5.948 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.493 -6.262 -4.888 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.666 -8.549 -6.915 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.269 -8.203 -5.869 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.053 -8.321 -7.631 1.00 0.00 H new ATOM 417 N TYR A 31 2.972 -3.109 -8.930 1.00 0.00 N ATOM 418 CA TYR A 31 1.854 -2.486 -9.695 1.00 0.00 C ATOM 419 C TYR A 31 1.912 -2.935 -11.155 1.00 0.00 C ATOM 420 O TYR A 31 2.941 -3.348 -11.654 1.00 0.00 O ATOM 421 CB TYR A 31 1.956 -0.942 -9.668 1.00 0.00 C ATOM 422 CG TYR A 31 2.712 -0.431 -8.454 1.00 0.00 C ATOM 423 CD1 TYR A 31 4.028 -0.843 -8.210 1.00 0.00 C ATOM 424 CD2 TYR A 31 2.100 0.485 -7.587 1.00 0.00 C ATOM 425 CE1 TYR A 31 4.728 -0.348 -7.107 1.00 0.00 C ATOM 426 CE2 TYR A 31 2.799 0.977 -6.479 1.00 0.00 C ATOM 427 CZ TYR A 31 4.113 0.561 -6.240 1.00 0.00 C ATOM 428 OH TYR A 31 4.808 1.058 -5.157 1.00 0.00 O ATOM 0 H TYR A 31 3.874 -3.116 -9.405 1.00 0.00 H new ATOM 0 HA TYR A 31 0.919 -2.799 -9.230 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.455 -0.598 -10.574 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.953 -0.515 -9.674 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.504 -1.546 -8.877 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.088 0.811 -7.774 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.743 -0.667 -6.924 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.324 1.678 -5.808 1.00 0.00 H new ATOM 0 HH TYR A 31 5.767 0.903 -5.285 1.00 0.00 H new ATOM 438 N HIS A 32 0.810 -2.820 -11.844 1.00 0.00 N ATOM 439 CA HIS A 32 0.766 -3.187 -13.290 1.00 0.00 C ATOM 440 C HIS A 32 1.065 -1.927 -14.092 1.00 0.00 C ATOM 441 O HIS A 32 1.375 -0.892 -13.538 1.00 0.00 O ATOM 442 CB HIS A 32 -0.637 -3.662 -13.671 1.00 0.00 C ATOM 443 CG HIS A 32 -0.747 -5.149 -13.524 1.00 0.00 C ATOM 444 ND1 HIS A 32 -1.515 -5.721 -12.534 1.00 0.00 N ATOM 445 CD2 HIS A 32 -0.222 -6.190 -14.246 1.00 0.00 C ATOM 446 CE1 HIS A 32 -1.438 -7.055 -12.678 1.00 0.00 C ATOM 447 NE2 HIS A 32 -0.663 -7.396 -13.710 1.00 0.00 N ATOM 0 H HIS A 32 -0.074 -2.483 -11.462 1.00 0.00 H new ATOM 0 HA HIS A 32 1.486 -3.981 -13.491 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -1.377 -3.173 -13.038 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -0.857 -3.375 -14.699 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.433 -6.089 -15.099 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.941 -7.764 -12.037 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.442 -8.337 -14.035 1.00 0.00 H new ATOM 455 N GLU A 33 0.946 -1.988 -15.386 1.00 0.00 N ATOM 456 CA GLU A 33 1.197 -0.768 -16.195 1.00 0.00 C ATOM 457 C GLU A 33 -0.021 0.155 -16.085 1.00 0.00 C ATOM 458 O GLU A 33 0.036 1.316 -16.438 1.00 0.00 O ATOM 459 CB GLU A 33 1.431 -1.145 -17.663 1.00 0.00 C ATOM 460 CG GLU A 33 2.306 -2.400 -17.751 1.00 0.00 C ATOM 461 CD GLU A 33 2.474 -2.802 -19.219 1.00 0.00 C ATOM 462 OE1 GLU A 33 1.606 -3.494 -19.726 1.00 0.00 O ATOM 463 OE2 GLU A 33 3.466 -2.410 -19.810 1.00 0.00 O ATOM 0 H GLU A 33 0.688 -2.822 -15.914 1.00 0.00 H new ATOM 0 HA GLU A 33 2.086 -0.259 -15.822 1.00 0.00 H new ATOM 0 HB2 GLU A 33 0.476 -1.323 -18.158 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.912 -0.319 -18.186 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.280 -2.209 -17.301 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.849 -3.215 -17.189 1.00 0.00 H new ATOM 470 N GLN A 34 -1.123 -0.360 -15.592 1.00 0.00 N ATOM 471 CA GLN A 34 -2.351 0.478 -15.452 1.00 0.00 C ATOM 472 C GLN A 34 -3.030 0.187 -14.111 1.00 0.00 C ATOM 473 O GLN A 34 -4.231 0.014 -14.035 1.00 0.00 O ATOM 474 CB GLN A 34 -3.324 0.170 -16.599 1.00 0.00 C ATOM 475 CG GLN A 34 -2.667 0.498 -17.945 1.00 0.00 C ATOM 476 CD GLN A 34 -1.996 -0.754 -18.522 1.00 0.00 C ATOM 477 OE1 GLN A 34 -1.925 -1.780 -17.873 1.00 0.00 O ATOM 478 NE2 GLN A 34 -1.494 -0.713 -19.726 1.00 0.00 N ATOM 0 H GLN A 34 -1.222 -1.326 -15.281 1.00 0.00 H new ATOM 0 HA GLN A 34 -2.069 1.530 -15.491 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -3.611 -0.881 -16.571 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -4.237 0.753 -16.479 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.416 0.873 -18.642 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.928 1.289 -17.815 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -1.552 0.146 -20.274 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -1.044 -1.540 -20.119 1.00 0.00 H new ATOM 487 N CYS A 35 -2.269 0.155 -13.050 1.00 0.00 N ATOM 488 CA CYS A 35 -2.860 -0.099 -11.701 1.00 0.00 C ATOM 489 C CYS A 35 -2.337 0.961 -10.735 1.00 0.00 C ATOM 490 O CYS A 35 -2.872 1.149 -9.663 1.00 0.00 O ATOM 491 CB CYS A 35 -2.454 -1.483 -11.195 1.00 0.00 C ATOM 492 SG CYS A 35 -3.370 -2.773 -12.077 1.00 0.00 S ATOM 0 H CYS A 35 -1.259 0.294 -13.058 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.947 -0.054 -11.767 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.383 -1.628 -11.335 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.648 -1.557 -10.125 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.697 -3.885 -12.042 1.00 0.00 H new ATOM 497 N PHE A 36 -1.294 1.657 -11.122 1.00 0.00 N ATOM 498 CA PHE A 36 -0.715 2.725 -10.252 1.00 0.00 C ATOM 499 C PHE A 36 -1.861 3.559 -9.661 1.00 0.00 C ATOM 500 O PHE A 36 -2.383 4.449 -10.304 1.00 0.00 O ATOM 501 CB PHE A 36 0.185 3.624 -11.107 1.00 0.00 C ATOM 502 CG PHE A 36 1.550 2.991 -11.301 1.00 0.00 C ATOM 503 CD1 PHE A 36 1.670 1.691 -11.810 1.00 0.00 C ATOM 504 CD2 PHE A 36 2.699 3.720 -10.977 1.00 0.00 C ATOM 505 CE1 PHE A 36 2.941 1.127 -11.990 1.00 0.00 C ATOM 506 CE2 PHE A 36 3.965 3.154 -11.156 1.00 0.00 C ATOM 507 CZ PHE A 36 4.087 1.857 -11.663 1.00 0.00 C ATOM 0 H PHE A 36 -0.816 1.527 -12.014 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.131 2.282 -9.445 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.282 3.797 -12.077 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.295 4.597 -10.628 1.00 0.00 H new ATOM 0 HD1 PHE A 36 0.786 1.125 -12.063 1.00 0.00 H new ATOM 0 HD2 PHE A 36 2.608 4.723 -10.587 1.00 0.00 H new ATOM 0 HE1 PHE A 36 3.035 0.125 -12.383 1.00 0.00 H new ATOM 0 HE2 PHE A 36 4.849 3.719 -10.902 1.00 0.00 H new ATOM 0 HZ PHE A 36 5.065 1.420 -11.802 1.00 0.00 H new ATOM 517 N VAL A 37 -2.272 3.258 -8.453 1.00 0.00 N ATOM 518 CA VAL A 37 -3.408 4.009 -7.829 1.00 0.00 C ATOM 519 C VAL A 37 -2.899 5.049 -6.838 1.00 0.00 C ATOM 520 O VAL A 37 -1.735 5.100 -6.511 1.00 0.00 O ATOM 521 CB VAL A 37 -4.326 3.038 -7.077 1.00 0.00 C ATOM 522 CG1 VAL A 37 -5.401 2.499 -8.025 1.00 0.00 C ATOM 523 CG2 VAL A 37 -3.505 1.869 -6.525 1.00 0.00 C ATOM 0 H VAL A 37 -1.869 2.524 -7.871 1.00 0.00 H new ATOM 0 HA VAL A 37 -3.954 4.509 -8.629 1.00 0.00 H new ATOM 0 HB VAL A 37 -4.802 3.569 -6.253 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -6.050 1.810 -7.485 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -5.994 3.328 -8.412 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -4.925 1.975 -8.854 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.162 1.182 -5.992 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -3.022 1.343 -7.348 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.745 2.249 -5.841 1.00 0.00 H new ATOM 533 N CYS A 38 -3.790 5.868 -6.348 1.00 0.00 N ATOM 534 CA CYS A 38 -3.410 6.908 -5.354 1.00 0.00 C ATOM 535 C CYS A 38 -3.713 6.372 -3.953 1.00 0.00 C ATOM 536 O CYS A 38 -4.811 5.934 -3.674 1.00 0.00 O ATOM 537 CB CYS A 38 -4.239 8.168 -5.608 1.00 0.00 C ATOM 538 SG CYS A 38 -3.749 9.480 -4.459 1.00 0.00 S ATOM 0 H CYS A 38 -4.779 5.859 -6.599 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.350 7.148 -5.441 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.099 8.503 -6.636 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.299 7.945 -5.487 1.00 0.00 H new ATOM 0 HG CYS A 38 -4.408 10.566 -4.734 1.00 0.00 H new ATOM 543 N ALA A 39 -2.749 6.392 -3.076 1.00 0.00 N ATOM 544 CA ALA A 39 -2.976 5.875 -1.691 1.00 0.00 C ATOM 545 C ALA A 39 -4.146 6.616 -1.027 1.00 0.00 C ATOM 546 O ALA A 39 -4.550 6.285 0.070 1.00 0.00 O ATOM 547 CB ALA A 39 -1.708 6.080 -0.860 1.00 0.00 C ATOM 0 H ALA A 39 -1.809 6.745 -3.256 1.00 0.00 H new ATOM 0 HA ALA A 39 -3.217 4.813 -1.746 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -1.870 5.704 0.150 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.880 5.540 -1.320 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.469 7.143 -0.818 1.00 0.00 H new ATOM 553 N GLN A 40 -4.691 7.615 -1.677 1.00 0.00 N ATOM 554 CA GLN A 40 -5.829 8.373 -1.075 1.00 0.00 C ATOM 555 C GLN A 40 -7.072 8.248 -1.965 1.00 0.00 C ATOM 556 O GLN A 40 -8.054 7.644 -1.584 1.00 0.00 O ATOM 557 CB GLN A 40 -5.440 9.848 -0.935 1.00 0.00 C ATOM 558 CG GLN A 40 -4.064 9.950 -0.268 1.00 0.00 C ATOM 559 CD GLN A 40 -4.086 11.035 0.811 1.00 0.00 C ATOM 560 OE1 GLN A 40 -4.967 11.064 1.648 1.00 0.00 O ATOM 561 NE2 GLN A 40 -3.143 11.934 0.826 1.00 0.00 N ATOM 0 H GLN A 40 -4.396 7.938 -2.599 1.00 0.00 H new ATOM 0 HA GLN A 40 -6.055 7.961 -0.092 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -5.418 10.324 -1.915 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -6.185 10.377 -0.341 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.793 8.991 0.174 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.305 10.183 -1.015 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.404 11.909 0.124 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -3.144 12.662 1.540 1.00 0.00 H new ATOM 570 N CYS A 41 -7.041 8.818 -3.145 1.00 0.00 N ATOM 571 CA CYS A 41 -8.230 8.731 -4.048 1.00 0.00 C ATOM 572 C CYS A 41 -8.285 7.345 -4.699 1.00 0.00 C ATOM 573 O CYS A 41 -9.261 6.988 -5.331 1.00 0.00 O ATOM 574 CB CYS A 41 -8.134 9.810 -5.133 1.00 0.00 C ATOM 575 SG CYS A 41 -6.876 9.349 -6.353 1.00 0.00 S ATOM 0 H CYS A 41 -6.247 9.337 -3.520 1.00 0.00 H new ATOM 0 HA CYS A 41 -9.137 8.888 -3.464 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -9.100 9.932 -5.623 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.881 10.770 -4.682 1.00 0.00 H new ATOM 0 HG CYS A 41 -6.021 10.319 -6.482 1.00 0.00 H new ATOM 580 N PHE A 42 -7.247 6.565 -4.542 1.00 0.00 N ATOM 581 CA PHE A 42 -7.222 5.195 -5.142 1.00 0.00 C ATOM 582 C PHE A 42 -7.410 5.280 -6.659 1.00 0.00 C ATOM 583 O PHE A 42 -7.689 4.294 -7.313 1.00 0.00 O ATOM 584 CB PHE A 42 -8.335 4.337 -4.531 1.00 0.00 C ATOM 585 CG PHE A 42 -8.333 4.498 -3.026 1.00 0.00 C ATOM 586 CD1 PHE A 42 -7.173 4.219 -2.291 1.00 0.00 C ATOM 587 CD2 PHE A 42 -9.492 4.926 -2.366 1.00 0.00 C ATOM 588 CE1 PHE A 42 -7.173 4.369 -0.899 1.00 0.00 C ATOM 589 CE2 PHE A 42 -9.490 5.077 -0.974 1.00 0.00 C ATOM 590 CZ PHE A 42 -8.331 4.797 -0.241 1.00 0.00 C ATOM 0 H PHE A 42 -6.408 6.819 -4.020 1.00 0.00 H new ATOM 0 HA PHE A 42 -6.257 4.736 -4.929 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -9.302 4.635 -4.937 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -8.187 3.290 -4.795 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.279 3.888 -2.798 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -10.387 5.140 -2.931 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -6.279 4.154 -0.333 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -10.383 5.410 -0.466 1.00 0.00 H new ATOM 0 HZ PHE A 42 -8.331 4.911 0.833 1.00 0.00 H new ATOM 600 N GLN A 43 -7.249 6.447 -7.223 1.00 0.00 N ATOM 601 CA GLN A 43 -7.405 6.592 -8.698 1.00 0.00 C ATOM 602 C GLN A 43 -6.206 5.935 -9.379 1.00 0.00 C ATOM 603 O GLN A 43 -5.071 6.265 -9.094 1.00 0.00 O ATOM 604 CB GLN A 43 -7.456 8.080 -9.063 1.00 0.00 C ATOM 605 CG GLN A 43 -7.605 8.242 -10.581 1.00 0.00 C ATOM 606 CD GLN A 43 -6.663 9.342 -11.074 1.00 0.00 C ATOM 607 OE1 GLN A 43 -7.009 10.507 -11.060 1.00 0.00 O ATOM 608 NE2 GLN A 43 -5.477 9.022 -11.513 1.00 0.00 N ATOM 0 H GLN A 43 -7.016 7.306 -6.725 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.328 6.114 -9.027 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -8.292 8.560 -8.554 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -6.548 8.578 -8.723 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -7.376 7.301 -11.082 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.636 8.493 -10.831 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -5.184 8.045 -11.526 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -4.842 9.749 -11.844 1.00 0.00 H new ATOM 617 N GLN A 44 -6.446 5.006 -10.271 1.00 0.00 N ATOM 618 CA GLN A 44 -5.323 4.325 -10.965 1.00 0.00 C ATOM 619 C GLN A 44 -4.648 5.296 -11.930 1.00 0.00 C ATOM 620 O GLN A 44 -5.055 6.434 -12.072 1.00 0.00 O ATOM 621 CB GLN A 44 -5.851 3.119 -11.743 1.00 0.00 C ATOM 622 CG GLN A 44 -7.020 3.545 -12.639 1.00 0.00 C ATOM 623 CD GLN A 44 -7.426 2.377 -13.542 1.00 0.00 C ATOM 624 OE1 GLN A 44 -6.599 1.805 -14.224 1.00 0.00 O ATOM 625 NE2 GLN A 44 -8.673 1.998 -13.575 1.00 0.00 N ATOM 0 H GLN A 44 -7.377 4.693 -10.546 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.598 3.988 -10.224 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.054 2.690 -12.350 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.177 2.343 -11.050 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.866 3.856 -12.027 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -6.733 4.404 -13.245 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -9.367 2.478 -13.002 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -8.954 1.221 -14.173 1.00 0.00 H new ATOM 634 N PHE A 45 -3.617 4.854 -12.589 1.00 0.00 N ATOM 635 CA PHE A 45 -2.902 5.743 -13.545 1.00 0.00 C ATOM 636 C PHE A 45 -2.233 4.888 -14.632 1.00 0.00 C ATOM 637 O PHE A 45 -1.422 4.034 -14.327 1.00 0.00 O ATOM 638 CB PHE A 45 -1.842 6.548 -12.783 1.00 0.00 C ATOM 639 CG PHE A 45 -1.780 7.950 -13.339 1.00 0.00 C ATOM 640 CD1 PHE A 45 -1.083 8.197 -14.525 1.00 0.00 C ATOM 641 CD2 PHE A 45 -2.420 9.000 -12.668 1.00 0.00 C ATOM 642 CE1 PHE A 45 -1.023 9.496 -15.044 1.00 0.00 C ATOM 643 CE2 PHE A 45 -2.359 10.299 -13.186 1.00 0.00 C ATOM 644 CZ PHE A 45 -1.661 10.548 -14.374 1.00 0.00 C ATOM 0 H PHE A 45 -3.236 3.911 -12.507 1.00 0.00 H new ATOM 0 HA PHE A 45 -3.607 6.429 -14.016 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.086 6.577 -11.721 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -0.869 6.066 -12.874 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.591 7.386 -15.041 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.960 8.808 -11.752 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -0.485 9.687 -15.961 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -2.851 11.110 -12.669 1.00 0.00 H new ATOM 0 HZ PHE A 45 -1.614 11.550 -14.774 1.00 0.00 H new ATOM 654 N PRO A 46 -2.598 5.138 -15.873 1.00 0.00 N ATOM 655 CA PRO A 46 -2.045 4.392 -17.022 1.00 0.00 C ATOM 656 C PRO A 46 -0.533 4.618 -17.132 1.00 0.00 C ATOM 657 O PRO A 46 0.068 5.265 -16.296 1.00 0.00 O ATOM 658 CB PRO A 46 -2.766 4.962 -18.249 1.00 0.00 C ATOM 659 CG PRO A 46 -3.710 6.091 -17.759 1.00 0.00 C ATOM 660 CD PRO A 46 -3.586 6.173 -16.230 1.00 0.00 C ATOM 0 HA PRO A 46 -2.194 3.317 -16.923 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -2.046 5.351 -18.969 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -3.334 4.182 -18.756 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -3.438 7.042 -18.216 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -4.740 5.881 -18.048 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -3.254 7.162 -15.913 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.545 5.988 -15.745 1.00 0.00 H new ATOM 668 N GLU A 47 0.081 4.080 -18.160 1.00 0.00 N ATOM 669 CA GLU A 47 1.558 4.241 -18.350 1.00 0.00 C ATOM 670 C GLU A 47 2.303 3.430 -17.284 1.00 0.00 C ATOM 671 O GLU A 47 3.327 2.830 -17.554 1.00 0.00 O ATOM 672 CB GLU A 47 1.957 5.721 -18.246 1.00 0.00 C ATOM 673 CG GLU A 47 0.994 6.586 -19.071 1.00 0.00 C ATOM 674 CD GLU A 47 0.899 6.041 -20.499 1.00 0.00 C ATOM 675 OE1 GLU A 47 1.830 6.258 -21.257 1.00 0.00 O ATOM 676 OE2 GLU A 47 -0.102 5.415 -20.809 1.00 0.00 O ATOM 0 H GLU A 47 -0.384 3.531 -18.883 1.00 0.00 H new ATOM 0 HA GLU A 47 1.826 3.877 -19.342 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.940 6.038 -17.203 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.978 5.857 -18.604 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.007 6.591 -18.608 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.343 7.619 -19.089 1.00 0.00 H new ATOM 683 N GLY A 48 1.798 3.406 -16.079 1.00 0.00 N ATOM 684 CA GLY A 48 2.469 2.636 -14.995 1.00 0.00 C ATOM 685 C GLY A 48 3.601 3.472 -14.399 1.00 0.00 C ATOM 686 O GLY A 48 4.701 2.992 -14.208 1.00 0.00 O ATOM 0 H GLY A 48 0.945 3.890 -15.799 1.00 0.00 H new ATOM 0 HA2 GLY A 48 1.748 2.376 -14.220 1.00 0.00 H new ATOM 0 HA3 GLY A 48 2.864 1.700 -15.390 1.00 0.00 H new ATOM 690 N LEU A 49 3.340 4.722 -14.103 1.00 0.00 N ATOM 691 CA LEU A 49 4.404 5.588 -13.518 1.00 0.00 C ATOM 692 C LEU A 49 3.819 6.947 -13.126 1.00 0.00 C ATOM 693 O LEU A 49 3.355 7.700 -13.961 1.00 0.00 O ATOM 694 CB LEU A 49 5.522 5.798 -14.549 1.00 0.00 C ATOM 695 CG LEU A 49 6.854 6.040 -13.827 1.00 0.00 C ATOM 696 CD1 LEU A 49 8.003 5.961 -14.835 1.00 0.00 C ATOM 697 CD2 LEU A 49 6.844 7.429 -13.175 1.00 0.00 C ATOM 0 H LEU A 49 2.438 5.177 -14.242 1.00 0.00 H new ATOM 0 HA LEU A 49 4.808 5.100 -12.631 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.602 4.924 -15.196 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.285 6.648 -15.189 1.00 0.00 H new ATOM 0 HG LEU A 49 6.989 5.280 -13.058 1.00 0.00 H new ATOM 0 HD11 LEU A 49 8.949 6.133 -14.322 1.00 0.00 H new ATOM 0 HD12 LEU A 49 8.015 4.974 -15.297 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.864 6.720 -15.605 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.791 7.597 -12.663 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.706 8.190 -13.943 1.00 0.00 H new ATOM 0 HD23 LEU A 49 6.027 7.487 -12.455 1.00 0.00 H new ATOM 709 N PHE A 50 3.862 7.273 -11.861 1.00 0.00 N ATOM 710 CA PHE A 50 3.339 8.592 -11.399 1.00 0.00 C ATOM 711 C PHE A 50 4.100 9.012 -10.136 1.00 0.00 C ATOM 712 O PHE A 50 5.308 8.891 -10.074 1.00 0.00 O ATOM 713 CB PHE A 50 1.823 8.512 -11.137 1.00 0.00 C ATOM 714 CG PHE A 50 1.462 7.461 -10.095 1.00 0.00 C ATOM 715 CD1 PHE A 50 2.448 6.750 -9.389 1.00 0.00 C ATOM 716 CD2 PHE A 50 0.108 7.206 -9.834 1.00 0.00 C ATOM 717 CE1 PHE A 50 2.074 5.797 -8.434 1.00 0.00 C ATOM 718 CE2 PHE A 50 -0.259 6.254 -8.880 1.00 0.00 C ATOM 719 CZ PHE A 50 0.723 5.549 -8.180 1.00 0.00 C ATOM 0 H PHE A 50 4.239 6.678 -11.123 1.00 0.00 H new ATOM 0 HA PHE A 50 3.495 9.342 -12.174 1.00 0.00 H new ATOM 0 HB2 PHE A 50 1.464 9.486 -10.805 1.00 0.00 H new ATOM 0 HB3 PHE A 50 1.308 8.284 -12.071 1.00 0.00 H new ATOM 0 HD1 PHE A 50 3.493 6.939 -9.583 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -0.655 7.748 -10.373 1.00 0.00 H new ATOM 0 HE1 PHE A 50 2.833 5.252 -7.892 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.304 6.063 -8.683 1.00 0.00 H new ATOM 0 HZ PHE A 50 0.438 4.813 -7.443 1.00 0.00 H new ATOM 729 N TYR A 51 3.422 9.495 -9.128 1.00 0.00 N ATOM 730 CA TYR A 51 4.140 9.903 -7.886 1.00 0.00 C ATOM 731 C TYR A 51 4.147 8.732 -6.896 1.00 0.00 C ATOM 732 O TYR A 51 3.711 8.847 -5.766 1.00 0.00 O ATOM 733 CB TYR A 51 3.457 11.130 -7.275 1.00 0.00 C ATOM 734 CG TYR A 51 4.401 12.305 -7.359 1.00 0.00 C ATOM 735 CD1 TYR A 51 5.552 12.329 -6.564 1.00 0.00 C ATOM 736 CD2 TYR A 51 4.131 13.364 -8.234 1.00 0.00 C ATOM 737 CE1 TYR A 51 6.434 13.410 -6.641 1.00 0.00 C ATOM 738 CE2 TYR A 51 5.013 14.448 -8.311 1.00 0.00 C ATOM 739 CZ TYR A 51 6.165 14.471 -7.514 1.00 0.00 C ATOM 740 OH TYR A 51 7.034 15.541 -7.589 1.00 0.00 O ATOM 0 H TYR A 51 2.410 9.624 -9.111 1.00 0.00 H new ATOM 0 HA TYR A 51 5.171 10.167 -8.123 1.00 0.00 H new ATOM 0 HB2 TYR A 51 2.532 11.351 -7.807 1.00 0.00 H new ATOM 0 HB3 TYR A 51 3.189 10.935 -6.237 1.00 0.00 H new ATOM 0 HD1 TYR A 51 5.759 11.511 -5.890 1.00 0.00 H new ATOM 0 HD2 TYR A 51 3.243 13.345 -8.849 1.00 0.00 H new ATOM 0 HE1 TYR A 51 7.323 13.427 -6.027 1.00 0.00 H new ATOM 0 HE2 TYR A 51 4.806 15.266 -8.985 1.00 0.00 H new ATOM 0 HH TYR A 51 6.699 16.189 -8.244 1.00 0.00 H new ATOM 750 N GLU A 52 4.646 7.603 -7.325 1.00 0.00 N ATOM 751 CA GLU A 52 4.704 6.410 -6.453 1.00 0.00 C ATOM 752 C GLU A 52 5.636 6.676 -5.263 1.00 0.00 C ATOM 753 O GLU A 52 6.487 7.543 -5.314 1.00 0.00 O ATOM 754 CB GLU A 52 5.242 5.252 -7.291 1.00 0.00 C ATOM 755 CG GLU A 52 4.898 3.939 -6.618 1.00 0.00 C ATOM 756 CD GLU A 52 5.317 2.782 -7.524 1.00 0.00 C ATOM 757 OE1 GLU A 52 4.583 2.485 -8.450 1.00 0.00 O ATOM 758 OE2 GLU A 52 6.365 2.212 -7.277 1.00 0.00 O ATOM 0 H GLU A 52 5.021 7.462 -8.263 1.00 0.00 H new ATOM 0 HA GLU A 52 3.715 6.172 -6.063 1.00 0.00 H new ATOM 0 HB2 GLU A 52 4.812 5.283 -8.292 1.00 0.00 H new ATOM 0 HB3 GLU A 52 6.322 5.343 -7.405 1.00 0.00 H new ATOM 0 HG2 GLU A 52 5.407 3.866 -5.657 1.00 0.00 H new ATOM 0 HG3 GLU A 52 3.828 3.890 -6.417 1.00 0.00 H new ATOM 765 N PHE A 53 5.477 5.937 -4.194 1.00 0.00 N ATOM 766 CA PHE A 53 6.348 6.144 -2.998 1.00 0.00 C ATOM 767 C PHE A 53 6.679 4.790 -2.361 1.00 0.00 C ATOM 768 O PHE A 53 6.060 3.789 -2.655 1.00 0.00 O ATOM 769 CB PHE A 53 5.617 7.032 -1.984 1.00 0.00 C ATOM 770 CG PHE A 53 6.408 8.302 -1.758 1.00 0.00 C ATOM 771 CD1 PHE A 53 6.347 9.347 -2.693 1.00 0.00 C ATOM 772 CD2 PHE A 53 7.204 8.435 -0.613 1.00 0.00 C ATOM 773 CE1 PHE A 53 7.080 10.520 -2.480 1.00 0.00 C ATOM 774 CE2 PHE A 53 7.938 9.608 -0.403 1.00 0.00 C ATOM 775 CZ PHE A 53 7.876 10.650 -1.336 1.00 0.00 C ATOM 0 H PHE A 53 4.780 5.198 -4.098 1.00 0.00 H new ATOM 0 HA PHE A 53 7.275 6.631 -3.302 1.00 0.00 H new ATOM 0 HB2 PHE A 53 4.619 7.273 -2.350 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.491 6.498 -1.042 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.734 9.246 -3.577 1.00 0.00 H new ATOM 0 HD2 PHE A 53 7.251 7.632 0.108 1.00 0.00 H new ATOM 0 HE1 PHE A 53 7.031 11.325 -3.198 1.00 0.00 H new ATOM 0 HE2 PHE A 53 8.553 9.709 0.479 1.00 0.00 H new ATOM 0 HZ PHE A 53 8.443 11.555 -1.173 1.00 0.00 H new ATOM 785 N GLU A 54 7.661 4.751 -1.500 1.00 0.00 N ATOM 786 CA GLU A 54 8.043 3.459 -0.852 1.00 0.00 C ATOM 787 C GLU A 54 6.955 3.023 0.134 1.00 0.00 C ATOM 788 O GLU A 54 6.588 3.756 1.033 1.00 0.00 O ATOM 789 CB GLU A 54 9.370 3.638 -0.107 1.00 0.00 C ATOM 790 CG GLU A 54 10.044 2.274 0.084 1.00 0.00 C ATOM 791 CD GLU A 54 10.438 2.097 1.553 1.00 0.00 C ATOM 792 OE1 GLU A 54 9.594 1.670 2.325 1.00 0.00 O ATOM 793 OE2 GLU A 54 11.575 2.391 1.881 1.00 0.00 O ATOM 0 H GLU A 54 8.217 5.558 -1.216 1.00 0.00 H new ATOM 0 HA GLU A 54 8.153 2.692 -1.619 1.00 0.00 H new ATOM 0 HB2 GLU A 54 10.026 4.303 -0.668 1.00 0.00 H new ATOM 0 HB3 GLU A 54 9.194 4.106 0.861 1.00 0.00 H new ATOM 0 HG2 GLU A 54 9.366 1.476 -0.220 1.00 0.00 H new ATOM 0 HG3 GLU A 54 10.927 2.201 -0.551 1.00 0.00 H new ATOM 800 N GLY A 55 6.442 1.829 -0.027 1.00 0.00 N ATOM 801 CA GLY A 55 5.381 1.329 0.898 1.00 0.00 C ATOM 802 C GLY A 55 4.058 2.049 0.620 1.00 0.00 C ATOM 803 O GLY A 55 3.045 1.752 1.222 1.00 0.00 O ATOM 0 H GLY A 55 6.714 1.177 -0.763 1.00 0.00 H new ATOM 0 HA2 GLY A 55 5.253 0.254 0.770 1.00 0.00 H new ATOM 0 HA3 GLY A 55 5.683 1.493 1.932 1.00 0.00 H new ATOM 807 N ARG A 56 4.062 2.992 -0.285 1.00 0.00 N ATOM 808 CA ARG A 56 2.810 3.738 -0.607 1.00 0.00 C ATOM 809 C ARG A 56 2.855 4.190 -2.068 1.00 0.00 C ATOM 810 O ARG A 56 3.659 3.722 -2.846 1.00 0.00 O ATOM 811 CB ARG A 56 2.704 4.967 0.305 1.00 0.00 C ATOM 812 CG ARG A 56 2.088 4.565 1.650 1.00 0.00 C ATOM 813 CD ARG A 56 1.633 5.820 2.401 1.00 0.00 C ATOM 814 NE ARG A 56 2.442 5.980 3.644 1.00 0.00 N ATOM 815 CZ ARG A 56 2.447 7.118 4.286 1.00 0.00 C ATOM 816 NH1 ARG A 56 1.749 8.127 3.843 1.00 0.00 N ATOM 817 NH2 ARG A 56 3.153 7.246 5.375 1.00 0.00 N ATOM 0 H ARG A 56 4.883 3.279 -0.818 1.00 0.00 H new ATOM 0 HA ARG A 56 1.946 3.093 -0.451 1.00 0.00 H new ATOM 0 HB2 ARG A 56 3.692 5.401 0.462 1.00 0.00 H new ATOM 0 HB3 ARG A 56 2.092 5.733 -0.171 1.00 0.00 H new ATOM 0 HG2 ARG A 56 1.241 3.898 1.489 1.00 0.00 H new ATOM 0 HG3 ARG A 56 2.817 4.016 2.246 1.00 0.00 H new ATOM 0 HD2 ARG A 56 1.747 6.698 1.765 1.00 0.00 H new ATOM 0 HD3 ARG A 56 0.575 5.743 2.651 1.00 0.00 H new ATOM 0 HE ARG A 56 2.994 5.197 3.995 1.00 0.00 H new ATOM 0 HH11 ARG A 56 1.196 8.030 2.992 1.00 0.00 H new ATOM 0 HH12 ARG A 56 1.756 9.013 4.348 1.00 0.00 H new ATOM 0 HH21 ARG A 56 3.700 6.459 5.724 1.00 0.00 H new ATOM 0 HH22 ARG A 56 3.158 8.133 5.878 1.00 0.00 H new ATOM 831 N LYS A 57 2.000 5.100 -2.442 1.00 0.00 N ATOM 832 CA LYS A 57 1.995 5.592 -3.849 1.00 0.00 C ATOM 833 C LYS A 57 0.995 6.743 -3.981 1.00 0.00 C ATOM 834 O LYS A 57 0.006 6.802 -3.274 1.00 0.00 O ATOM 835 CB LYS A 57 1.624 4.450 -4.806 1.00 0.00 C ATOM 836 CG LYS A 57 0.118 4.202 -4.775 1.00 0.00 C ATOM 837 CD LYS A 57 -0.273 3.522 -3.466 1.00 0.00 C ATOM 838 CE LYS A 57 -1.716 3.043 -3.572 1.00 0.00 C ATOM 839 NZ LYS A 57 -2.132 2.422 -2.282 1.00 0.00 N ATOM 0 H LYS A 57 1.302 5.526 -1.832 1.00 0.00 H new ATOM 0 HA LYS A 57 2.990 5.951 -4.111 1.00 0.00 H new ATOM 0 HB2 LYS A 57 1.938 4.699 -5.820 1.00 0.00 H new ATOM 0 HB3 LYS A 57 2.155 3.541 -4.522 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -0.416 5.146 -4.877 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -0.173 3.578 -5.620 1.00 0.00 H new ATOM 0 HD2 LYS A 57 0.390 2.680 -3.265 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -0.167 4.217 -2.633 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.371 3.880 -3.812 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -1.812 2.321 -4.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -3.148 2.203 -2.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -1.594 1.545 -2.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -1.945 3.084 -1.502 1.00 0.00 H new ATOM 853 N TYR A 58 1.249 7.661 -4.875 1.00 0.00 N ATOM 854 CA TYR A 58 0.320 8.815 -5.052 1.00 0.00 C ATOM 855 C TYR A 58 0.298 9.230 -6.519 1.00 0.00 C ATOM 856 O TYR A 58 1.326 9.335 -7.157 1.00 0.00 O ATOM 857 CB TYR A 58 0.814 10.004 -4.218 1.00 0.00 C ATOM 858 CG TYR A 58 0.728 9.675 -2.747 1.00 0.00 C ATOM 859 CD1 TYR A 58 -0.490 9.801 -2.063 1.00 0.00 C ATOM 860 CD2 TYR A 58 1.872 9.244 -2.063 1.00 0.00 C ATOM 861 CE1 TYR A 58 -0.558 9.496 -0.698 1.00 0.00 C ATOM 862 CE2 TYR A 58 1.802 8.940 -0.700 1.00 0.00 C ATOM 863 CZ TYR A 58 0.587 9.066 -0.017 1.00 0.00 C ATOM 864 OH TYR A 58 0.517 8.766 1.328 1.00 0.00 O ATOM 0 H TYR A 58 2.062 7.661 -5.492 1.00 0.00 H new ATOM 0 HA TYR A 58 -0.679 8.521 -4.730 1.00 0.00 H new ATOM 0 HB2 TYR A 58 1.843 10.244 -4.486 1.00 0.00 H new ATOM 0 HB3 TYR A 58 0.214 10.887 -4.437 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -1.374 10.133 -2.588 1.00 0.00 H new ATOM 0 HD2 TYR A 58 2.810 9.146 -2.589 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -1.495 9.593 -0.170 1.00 0.00 H new ATOM 0 HE2 TYR A 58 2.685 8.608 -0.174 1.00 0.00 H new ATOM 0 HH TYR A 58 -0.382 8.441 1.544 1.00 0.00 H new ATOM 874 N CYS A 59 -0.860 9.497 -7.057 1.00 0.00 N ATOM 875 CA CYS A 59 -0.922 9.941 -8.475 1.00 0.00 C ATOM 876 C CYS A 59 -0.658 11.444 -8.504 1.00 0.00 C ATOM 877 O CYS A 59 -0.532 12.074 -7.471 1.00 0.00 O ATOM 878 CB CYS A 59 -2.304 9.640 -9.065 1.00 0.00 C ATOM 879 SG CYS A 59 -3.587 10.374 -8.020 1.00 0.00 S ATOM 0 H CYS A 59 -1.759 9.427 -6.579 1.00 0.00 H new ATOM 0 HA CYS A 59 -0.178 9.411 -9.070 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.373 10.040 -10.077 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.452 8.563 -9.137 1.00 0.00 H new ATOM 0 HG CYS A 59 -4.757 10.118 -8.525 1.00 0.00 H new ATOM 884 N GLU A 60 -0.565 12.029 -9.665 1.00 0.00 N ATOM 885 CA GLU A 60 -0.301 13.493 -9.729 1.00 0.00 C ATOM 886 C GLU A 60 -1.396 14.244 -8.964 1.00 0.00 C ATOM 887 O GLU A 60 -1.216 15.374 -8.566 1.00 0.00 O ATOM 888 CB GLU A 60 -0.280 13.951 -11.192 1.00 0.00 C ATOM 889 CG GLU A 60 0.076 15.443 -11.268 1.00 0.00 C ATOM 890 CD GLU A 60 1.325 15.730 -10.424 1.00 0.00 C ATOM 891 OE1 GLU A 60 2.357 15.143 -10.709 1.00 0.00 O ATOM 892 OE2 GLU A 60 1.228 16.529 -9.507 1.00 0.00 O ATOM 0 H GLU A 60 -0.660 11.561 -10.566 1.00 0.00 H new ATOM 0 HA GLU A 60 0.667 13.707 -9.275 1.00 0.00 H new ATOM 0 HB2 GLU A 60 0.447 13.366 -11.755 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -1.253 13.777 -11.651 1.00 0.00 H new ATOM 0 HG2 GLU A 60 0.254 15.730 -12.304 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -0.760 16.043 -10.910 1.00 0.00 H new ATOM 899 N HIS A 61 -2.528 13.624 -8.750 1.00 0.00 N ATOM 900 CA HIS A 61 -3.626 14.314 -8.009 1.00 0.00 C ATOM 901 C HIS A 61 -3.176 14.621 -6.577 1.00 0.00 C ATOM 902 O HIS A 61 -3.007 15.762 -6.201 1.00 0.00 O ATOM 903 CB HIS A 61 -4.881 13.417 -7.985 1.00 0.00 C ATOM 904 CG HIS A 61 -5.536 13.474 -6.623 1.00 0.00 C ATOM 905 ND1 HIS A 61 -5.585 12.377 -5.768 1.00 0.00 N ATOM 906 CD2 HIS A 61 -6.143 14.502 -5.946 1.00 0.00 C ATOM 907 CE1 HIS A 61 -6.198 12.776 -4.638 1.00 0.00 C ATOM 908 NE2 HIS A 61 -6.558 14.060 -4.694 1.00 0.00 N ATOM 0 H HIS A 61 -2.739 12.674 -9.055 1.00 0.00 H new ATOM 0 HA HIS A 61 -3.865 15.250 -8.513 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -5.586 13.744 -8.750 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -4.607 12.389 -8.222 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -6.278 15.503 -6.328 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -6.377 12.134 -3.788 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -7.035 14.601 -3.973 1.00 0.00 H new ATOM 916 N ASP A 62 -3.002 13.611 -5.773 1.00 0.00 N ATOM 917 CA ASP A 62 -2.588 13.839 -4.363 1.00 0.00 C ATOM 918 C ASP A 62 -1.331 14.704 -4.317 1.00 0.00 C ATOM 919 O ASP A 62 -1.231 15.633 -3.538 1.00 0.00 O ATOM 920 CB ASP A 62 -2.291 12.496 -3.704 1.00 0.00 C ATOM 921 CG ASP A 62 -2.757 12.530 -2.250 1.00 0.00 C ATOM 922 OD1 ASP A 62 -3.956 12.472 -2.030 1.00 0.00 O ATOM 923 OD2 ASP A 62 -1.905 12.618 -1.382 1.00 0.00 O ATOM 0 H ASP A 62 -3.129 12.633 -6.034 1.00 0.00 H new ATOM 0 HA ASP A 62 -3.394 14.348 -3.834 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -2.798 11.695 -4.241 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -1.223 12.284 -3.750 1.00 0.00 H new ATOM 928 N PHE A 63 -0.365 14.388 -5.131 1.00 0.00 N ATOM 929 CA PHE A 63 0.901 15.165 -5.119 1.00 0.00 C ATOM 930 C PHE A 63 0.690 16.594 -5.637 1.00 0.00 C ATOM 931 O PHE A 63 1.370 17.504 -5.205 1.00 0.00 O ATOM 932 CB PHE A 63 1.947 14.437 -5.959 1.00 0.00 C ATOM 933 CG PHE A 63 3.219 14.324 -5.154 1.00 0.00 C ATOM 934 CD1 PHE A 63 4.168 15.353 -5.192 1.00 0.00 C ATOM 935 CD2 PHE A 63 3.444 13.194 -4.357 1.00 0.00 C ATOM 936 CE1 PHE A 63 5.340 15.252 -4.434 1.00 0.00 C ATOM 937 CE2 PHE A 63 4.617 13.093 -3.600 1.00 0.00 C ATOM 938 CZ PHE A 63 5.566 14.122 -3.638 1.00 0.00 C ATOM 0 H PHE A 63 -0.399 13.623 -5.805 1.00 0.00 H new ATOM 0 HA PHE A 63 1.251 15.244 -4.090 1.00 0.00 H new ATOM 0 HB2 PHE A 63 1.586 13.447 -6.237 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.133 14.980 -6.886 1.00 0.00 H new ATOM 0 HD1 PHE A 63 3.995 16.224 -5.806 1.00 0.00 H new ATOM 0 HD2 PHE A 63 2.712 12.400 -4.327 1.00 0.00 H new ATOM 0 HE1 PHE A 63 6.071 16.046 -4.463 1.00 0.00 H new ATOM 0 HE2 PHE A 63 4.790 12.221 -2.986 1.00 0.00 H new ATOM 0 HZ PHE A 63 6.471 14.044 -3.054 1.00 0.00 H new ATOM 948 N GLN A 64 -0.237 16.826 -6.541 1.00 0.00 N ATOM 949 CA GLN A 64 -0.429 18.231 -7.019 1.00 0.00 C ATOM 950 C GLN A 64 -1.059 19.047 -5.891 1.00 0.00 C ATOM 951 O GLN A 64 -0.921 20.253 -5.829 1.00 0.00 O ATOM 952 CB GLN A 64 -1.319 18.276 -8.273 1.00 0.00 C ATOM 953 CG GLN A 64 -2.801 18.178 -7.888 1.00 0.00 C ATOM 954 CD GLN A 64 -3.433 19.572 -7.927 1.00 0.00 C ATOM 955 OE1 GLN A 64 -3.789 20.118 -6.903 1.00 0.00 O ATOM 956 NE2 GLN A 64 -3.588 20.172 -9.074 1.00 0.00 N ATOM 0 H GLN A 64 -0.851 16.125 -6.956 1.00 0.00 H new ATOM 0 HA GLN A 64 0.539 18.652 -7.291 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -1.140 19.202 -8.819 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -1.056 17.456 -8.941 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -3.323 17.511 -8.575 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -2.901 17.750 -6.891 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -3.289 19.713 -9.934 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -4.009 21.101 -9.111 1.00 0.00 H new ATOM 965 N MET A 65 -1.724 18.386 -4.981 1.00 0.00 N ATOM 966 CA MET A 65 -2.339 19.103 -3.830 1.00 0.00 C ATOM 967 C MET A 65 -1.207 19.535 -2.906 1.00 0.00 C ATOM 968 O MET A 65 -1.231 20.603 -2.326 1.00 0.00 O ATOM 969 CB MET A 65 -3.295 18.169 -3.082 1.00 0.00 C ATOM 970 CG MET A 65 -4.488 17.826 -3.980 1.00 0.00 C ATOM 971 SD MET A 65 -5.605 19.249 -4.073 1.00 0.00 S ATOM 972 CE MET A 65 -6.686 18.788 -2.696 1.00 0.00 C ATOM 0 H MET A 65 -1.867 17.376 -4.987 1.00 0.00 H new ATOM 0 HA MET A 65 -2.908 19.967 -4.174 1.00 0.00 H new ATOM 0 HB2 MET A 65 -2.774 17.258 -2.789 1.00 0.00 H new ATOM 0 HB3 MET A 65 -3.642 18.646 -2.166 1.00 0.00 H new ATOM 0 HG2 MET A 65 -4.140 17.558 -4.978 1.00 0.00 H new ATOM 0 HG3 MET A 65 -5.018 16.960 -3.583 1.00 0.00 H new ATOM 0 HE1 MET A 65 -7.462 19.543 -2.574 1.00 0.00 H new ATOM 0 HE2 MET A 65 -7.148 17.823 -2.904 1.00 0.00 H new ATOM 0 HE3 MET A 65 -6.099 18.720 -1.780 1.00 0.00 H new ATOM 982 N LEU A 66 -0.196 18.712 -2.795 1.00 0.00 N ATOM 983 CA LEU A 66 0.974 19.069 -1.941 1.00 0.00 C ATOM 984 C LEU A 66 1.762 20.149 -2.678 1.00 0.00 C ATOM 985 O LEU A 66 2.514 20.902 -2.094 1.00 0.00 O ATOM 986 CB LEU A 66 1.874 17.842 -1.742 1.00 0.00 C ATOM 987 CG LEU A 66 1.022 16.575 -1.618 1.00 0.00 C ATOM 988 CD1 LEU A 66 1.929 15.372 -1.349 1.00 0.00 C ATOM 989 CD2 LEU A 66 0.025 16.727 -0.466 1.00 0.00 C ATOM 0 H LEU A 66 -0.131 17.807 -3.260 1.00 0.00 H new ATOM 0 HA LEU A 66 0.638 19.419 -0.965 1.00 0.00 H new ATOM 0 HB2 LEU A 66 2.561 17.746 -2.583 1.00 0.00 H new ATOM 0 HB3 LEU A 66 2.482 17.969 -0.846 1.00 0.00 H new ATOM 0 HG LEU A 66 0.475 16.421 -2.548 1.00 0.00 H new ATOM 0 HD11 LEU A 66 1.322 14.471 -1.261 1.00 0.00 H new ATOM 0 HD12 LEU A 66 2.633 15.256 -2.173 1.00 0.00 H new ATOM 0 HD13 LEU A 66 2.479 15.531 -0.421 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.577 15.822 -0.384 1.00 0.00 H new ATOM 0 HD22 LEU A 66 0.567 16.887 0.466 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -0.626 17.580 -0.658 1.00 0.00 H new ATOM 1001 N PHE A 67 1.573 20.212 -3.974 1.00 0.00 N ATOM 1002 CA PHE A 67 2.273 21.217 -4.823 1.00 0.00 C ATOM 1003 C PHE A 67 3.788 20.974 -4.797 1.00 0.00 C ATOM 1004 O PHE A 67 4.553 21.747 -5.342 1.00 0.00 O ATOM 1005 CB PHE A 67 1.960 22.630 -4.321 1.00 0.00 C ATOM 1006 CG PHE A 67 0.514 22.961 -4.610 1.00 0.00 C ATOM 1007 CD1 PHE A 67 0.077 23.100 -5.934 1.00 0.00 C ATOM 1008 CD2 PHE A 67 -0.390 23.126 -3.554 1.00 0.00 C ATOM 1009 CE1 PHE A 67 -1.264 23.404 -6.200 1.00 0.00 C ATOM 1010 CE2 PHE A 67 -1.730 23.429 -3.821 1.00 0.00 C ATOM 1011 CZ PHE A 67 -2.168 23.568 -5.143 1.00 0.00 C ATOM 0 H PHE A 67 0.947 19.592 -4.487 1.00 0.00 H new ATOM 0 HA PHE A 67 1.921 21.116 -5.850 1.00 0.00 H new ATOM 0 HB2 PHE A 67 2.152 22.697 -3.250 1.00 0.00 H new ATOM 0 HB3 PHE A 67 2.614 23.353 -4.808 1.00 0.00 H new ATOM 0 HD1 PHE A 67 0.774 22.973 -6.749 1.00 0.00 H new ATOM 0 HD2 PHE A 67 -0.053 23.019 -2.533 1.00 0.00 H new ATOM 0 HE1 PHE A 67 -1.601 23.512 -7.220 1.00 0.00 H new ATOM 0 HE2 PHE A 67 -2.427 23.556 -3.006 1.00 0.00 H new ATOM 0 HZ PHE A 67 -3.202 23.802 -5.348 1.00 0.00 H new